1-[[3,5-bis(benzimidazol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]benzimidazole

C33H30N6 — CID 11799873

IUPAC1-[[3,5-bis(benzimidazol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]benzimidazole
SMILESCc1c(Cn2cnc3ccccc32)c(C)c(Cn2cnc3ccccc32)c(C)c1Cn1cnc2ccccc21
InChIInChI=1S/C33H30N6/c1-22-25(16-37-19-34-28-10-4-7-13-31(28)37)23(2)27(18-39-21-36-30-12-6-9-15-33(30)39)24(3)26(22)17-38-20-35-29-11-5-8-14-32(29)38/h4-15,19-21H,16-18H2,1-3H3
InChIKeyRNKPMPHBPCNOHW-UHFFFAOYSA-N
MW510.65 g/mol
LogP6.81
Rot. Bonds6

About 1-[[3,5-bis(benzimidazol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]benzimidazole

1-[[3,5-bis(benzimidazol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]benzimidazole (PubChem CID 11799873) has the molecular formula C33H30N6 and a molecular weight of 510.65 g/mol. Its IUPAC name is 1-[[3,5-bis(benzimidazol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]benzimidazole.

Molecular Properties

Compound Name1-[[3,5-bis(benzimidazol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]benzimidazole
PubChem CID11799873
Molecular FormulaC33H30N6
Molecular Weight510.65 g/mol
Exact Mass510.25
IUPAC Name1-[[3,5-bis(benzimidazol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]benzimidazole
SMILESCc1c(Cn2cnc3ccccc32)c(C)c(Cn2cnc3ccccc32)c(C)c1Cn1cnc2ccccc21
InChIInChI=1S/C33H30N6/c1-22-25(16-37-19-34-28-10-4-7-13-31(28)37)23(2)27(18-39-21-36-30-12-6-9-15-33(30)39)24(3)26(22)17-38-20-35-29-11-5-8-14-32(29)38/h4-15,19-21H,16-18H2,1-3H3
InChIKeyRNKPMPHBPCNOHW-UHFFFAOYSA-N
XLogP6.81
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.65
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(benzimidazol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]benzimidazole?
The IUPAC name of 1-[[3,5-bis(benzimidazol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]benzimidazole (CID 11799873) is 1-[[3,5-bis(benzimidazol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]benzimidazole.
What is the SMILES notation for 1-[[3,5-bis(benzimidazol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]benzimidazole?
The canonical SMILES for 1-[[3,5-bis(benzimidazol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]benzimidazole is Cc1c(Cn2cnc3ccccc32)c(C)c(Cn2cnc3ccccc32)c(C)c1Cn1cnc2ccccc21.
What is the InChIKey of 1-[[3,5-bis(benzimidazol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]benzimidazole?
The InChIKey is RNKPMPHBPCNOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6/c1-22-25(16-37-19-34-28-10-4-7-13-31(28)37)23(2)27(18-39-21-36-30-12-6-9-15-33(30)39)24(3)26(22)17-38-20-35-29-11-5-8-14-32(29)38/h4-15,19-21H,16-18H2,1-3H3.
What are the key properties of 1-[[3,5-bis(benzimidazol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]benzimidazole?
1-[[3,5-bis(benzimidazol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]benzimidazole has a molecular weight of 510.65 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(benzimidazol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]benzimidazole is sourced from PubChem (CID 11799873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).